1-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]cyclohexane-1-carboxamide;dihydrochloride

C21H34Cl2N4O2 — CID 119870422

IUPAC1-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]cyclohexane-1-carboxamide;dihydrochloride
SMILESCl.Cl.NC1(C(=O)Nc2cccc(NC(=O)CN3CCCCCC3)c2)CCCCC1
InChIInChI=1S/C21H32N4O2.2ClH/c22-21(11-4-3-5-12-21)20(27)24-18-10-8-9-17(15-18)23-19(26)16-25-13-6-1-2-7-14-25;;/h8-10,15H,1-7,11-14,16,22H2,(H,23,26)(H,24,27);2*1H
InChIKeyHWLUXOIQIKKGJI-UHFFFAOYSA-N
MW445.44 g/mol
LogP3.94
Rot. Bonds5

About 1-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]cyclohexane-1-carboxamide;dihydrochloride

1-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]cyclohexane-1-carboxamide;dihydrochloride (PubChem CID 119870422) has the molecular formula C21H34Cl2N4O2 and a molecular weight of 445.44 g/mol. Its IUPAC name is 1-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]cyclohexane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]cyclohexane-1-carboxamide;dihydrochloride
PubChem CID119870422
Molecular FormulaC21H34Cl2N4O2
Molecular Weight445.44 g/mol
Exact Mass444.21
IUPAC Name1-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]cyclohexane-1-carboxamide;dihydrochloride
SMILESCl.Cl.NC1(C(=O)Nc2cccc(NC(=O)CN3CCCCCC3)c2)CCCCC1
InChIInChI=1S/C21H32N4O2.2ClH/c22-21(11-4-3-5-12-21)20(27)24-18-10-8-9-17(15-18)23-19(26)16-25-13-6-1-2-7-14-25;;/h8-10,15H,1-7,11-14,16,22H2,(H,23,26)(H,24,27);2*1H
InChIKeyHWLUXOIQIKKGJI-UHFFFAOYSA-N
XLogP3.94
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(azepan-1-yl)-N-(3-bromophenyl)acetamide
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3-[(1-aminocyclohexanecarbonyl)amino]benzoic acid
CID 61157848
N-(3-chlorophenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
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2-(azocan-1-yl)-N-(3-methylphenyl)acetamide
CID 2655272
1-amino-N-[3-(piperidine-1-carbonyl)phenyl]cyclopentane-1-carboxamide
CID 119298519
3-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]butanamide
CID 119870425
N-[3-(aminomethyl)phenyl]-2-pyrrolidin-1-ylacetamide
CID 16779298
1-amino-N-[3-(2-oxopiperidin-1-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]cyclohexane-1-carboxamide;dihydrochloride?
The IUPAC name of 1-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]cyclohexane-1-carboxamide;dihydrochloride (CID 119870422) is 1-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]cyclohexane-1-carboxamide;dihydrochloride.
What is the SMILES notation for 1-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]cyclohexane-1-carboxamide;dihydrochloride?
The canonical SMILES for 1-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]cyclohexane-1-carboxamide;dihydrochloride is Cl.Cl.NC1(C(=O)Nc2cccc(NC(=O)CN3CCCCCC3)c2)CCCCC1.
What is the InChIKey of 1-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]cyclohexane-1-carboxamide;dihydrochloride?
The InChIKey is HWLUXOIQIKKGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2.2ClH/c22-21(11-4-3-5-12-21)20(27)24-18-10-8-9-17(15-18)23-19(26)16-25-13-6-1-2-7-14-25;;/h8-10,15H,1-7,11-14,16,22H2,(H,23,26)(H,24,27);2*1H.
What are the key properties of 1-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]cyclohexane-1-carboxamide;dihydrochloride?
1-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]cyclohexane-1-carboxamide;dihydrochloride has a molecular weight of 445.44 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]cyclohexane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 119870422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).